Luca Babetto

icon indicating a website link https://www.cineca.it/en

icon company Cineca icon location Via Magnanelli 6/3 - 40033 Casalecchio di Reno - Bologna, Italy icon location HPC Specialist at Cineca

Results 3 comments of Luca Babetto

QCG error

Hello, I am having the same exact problem (let me know if I should open a separate issue instead!). Crest 2.12 with xTB 6.5.1 (also tried with 6.4.0, same results),...

QCG Example 4 - munmap_chunk(): invalid pointer

Hello, I am having the same issue running the aforementioned example. CREST output is: ``` ============================================== | | | C R E S T | | | | Conformer-Rotamer Ensemble...

Optimization of the geo_end.xyz file

Dear Bálint, I'm already saving the geometry every 100 steps with the mdrestartfrequency keyword, and with these settings I'm getting a file of about 1.5GB for a 4ns MD run...